2-(1,3-benzoxazol-2-yl)-N-heptyl-5-(10-phenylphenazin-5-yl)aniline

C38H36N4O — CID 160612470

IUPAC2-(1,3-benzoxazol-2-yl)-N-heptyl-5-(10-phenylphenazin-5-yl)aniline
SMILESCCCCCCCNc1cc(N2c3ccccc3N(c3ccccc3)c3ccccc32)ccc1-c1nc2ccccc2o1
InChIInChI=1S/C38H36N4O/c1-2-3-4-5-15-26-39-32-27-29(24-25-30(32)38-40-31-18-9-14-23-37(31)43-38)42-35-21-12-10-19-33(35)41(28-16-7-6-8-17-28)34-20-11-13-22-36(34)42/h6-14,16-25,27,39H,2-5,15,26H2,1H3
InChIKeyUQTZUWQAPILICX-UHFFFAOYSA-N
MW564.73 g/mol
LogP11.13
Rot. Bonds10

About 2-(1,3-benzoxazol-2-yl)-N-heptyl-5-(10-phenylphenazin-5-yl)aniline

2-(1,3-benzoxazol-2-yl)-N-heptyl-5-(10-phenylphenazin-5-yl)aniline (PubChem CID 160612470) has the molecular formula C38H36N4O and a molecular weight of 564.73 g/mol. Its IUPAC name is 2-(1,3-benzoxazol-2-yl)-N-heptyl-5-(10-phenylphenazin-5-yl)aniline.

Molecular Properties

Compound Name2-(1,3-benzoxazol-2-yl)-N-heptyl-5-(10-phenylphenazin-5-yl)aniline
PubChem CID160612470
Molecular FormulaC38H36N4O
Molecular Weight564.73 g/mol
Exact Mass564.29
IUPAC Name2-(1,3-benzoxazol-2-yl)-N-heptyl-5-(10-phenylphenazin-5-yl)aniline
SMILESCCCCCCCNc1cc(N2c3ccccc3N(c3ccccc3)c3ccccc32)ccc1-c1nc2ccccc2o1
InChIInChI=1S/C38H36N4O/c1-2-3-4-5-15-26-39-32-27-29(24-25-30(32)38-40-31-18-9-14-23-37(31)43-38)42-35-21-12-10-19-33(35)41(28-16-7-6-8-17-28)34-20-11-13-22-36(34)42/h6-14,16-25,27,39H,2-5,15,26H2,1H3
InChIKeyUQTZUWQAPILICX-UHFFFAOYSA-N
XLogP11.13
TPSA44.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.73
LogP ≤ 511.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[2,5-bis(1,3-benzoxazol-2-yl)-3,4-bis[3-(10-methylphenazin-5-yl)phenyl]phenyl]-1,3-benzoxazole
CID 164706008
2-[2,5-bis(1,3-benzoxazol-2-yl)-3,6-bis[3-(10-methylphenazin-5-yl)phenyl]phenyl]-1,3-benzoxazole
CID 164705944
2-(1,3-benzoxazol-2-yl)-4-phenothiazin-10-ylphenol
CID 140728420
2-(1,3-benzoxazol-2-yl)-5-(dihexylamino)phenol
CID 142724824
2-[3,5-bis(1,3-benzoxazol-2-yl)-2,4-bis(10-methylphenazin-5-yl)phenyl]-1,3-benzoxazole
CID 164705976
2-[4-(1,3-benzoxazol-2-yl)-2,3,5-tris(3-phenothiazin-10-ylphenyl)phenyl]-1,3-benzoxazole
CID 164705897
2-[2,5-bis(1,3-benzoxazol-2-yl)-3,6-bis(3-phenothiazin-10-ylphenyl)phenyl]-1,3-benzoxazole
CID 165111520
2-[4-(9H-acridin-10-yl)phenyl]-1,3-benzoxazole
CID 157498338
CID 140728464
CID 140728464
5-(1,3-benzoxazol-2-yl)-2-butylaniline
CID 159857474
1-N,2-N-di(nonyl)benzene-1,2-diamine
CID 141284626
2-[2,3,4,5,6-pentakis(10-methylphenazin-5-yl)phenyl]-1,3-benzoxazole
CID 164705907

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzoxazol-2-yl)-N-heptyl-5-(10-phenylphenazin-5-yl)aniline?
The IUPAC name of 2-(1,3-benzoxazol-2-yl)-N-heptyl-5-(10-phenylphenazin-5-yl)aniline (CID 160612470) is 2-(1,3-benzoxazol-2-yl)-N-heptyl-5-(10-phenylphenazin-5-yl)aniline.
What is the SMILES notation for 2-(1,3-benzoxazol-2-yl)-N-heptyl-5-(10-phenylphenazin-5-yl)aniline?
The canonical SMILES for 2-(1,3-benzoxazol-2-yl)-N-heptyl-5-(10-phenylphenazin-5-yl)aniline is CCCCCCCNc1cc(N2c3ccccc3N(c3ccccc3)c3ccccc32)ccc1-c1nc2ccccc2o1.
What is the InChIKey of 2-(1,3-benzoxazol-2-yl)-N-heptyl-5-(10-phenylphenazin-5-yl)aniline?
The InChIKey is UQTZUWQAPILICX-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H36N4O/c1-2-3-4-5-15-26-39-32-27-29(24-25-30(32)38-40-31-18-9-14-23-37(31)43-38)42-35-21-12-10-19-33(35)41(28-16-7-6-8-17-28)34-20-11-13-22-36(34)42/h6-14,16-25,27,39H,2-5,15,26H2,1H3.
What are the key properties of 2-(1,3-benzoxazol-2-yl)-N-heptyl-5-(10-phenylphenazin-5-yl)aniline?
2-(1,3-benzoxazol-2-yl)-N-heptyl-5-(10-phenylphenazin-5-yl)aniline has a molecular weight of 564.73 g/mol, XLogP of 11.13, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzoxazol-2-yl)-N-heptyl-5-(10-phenylphenazin-5-yl)aniline is sourced from PubChem (CID 160612470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).